N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C27H19F2N7S — CID 145033394

About N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145033394) has the molecular formula C27H19F2N7S and a molecular weight of 511.56 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145033394
• Molecular Formula: C27H19F2N7S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2F)c1)C1CC1
• InChI: InChI=1S/C27H19F2N7S/c1-13(14-5-6-14)32-16-9-15(10-30-11-16)24-23(29)22-19(12-31-24)35-36-26(22)27-33-18-4-2-3-17(25(18)34-27)20-7-8-21(28)37-20/h2-4,7-12,14,32H,1,5-6H2,(H,33,34)(H,35,36)
• InChIKey: OBAPUZOVZSDIKG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145033394) is N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2F)c1)C1CC1.

What is the InChIKey of N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is OBAPUZOVZSDIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7S/c1-13(14-5-6-14)32-16-9-15(10-30-11-16)24-23(29)22-19(12-31-24)35-36-26(22)27-33-18-4-2-3-17(25(18)34-27)20-7-8-21(28)37-20/h2-4,7-12,14,32H,1,5-6H2,(H,33,34)(H,35,36).

What are the key properties of N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 511.56 g/mol, XLogP of 6.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropylethenyl)-5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145033394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).